Communication: Three-electron coalescence points in two and three dimensions

Pierre François Loos; Nathaniel J. Bloomfield; Peter M.W. Gill

doi:10.1063/1.4935374

Communication: Three-electron coalescence points in two and three dimensions

Pierre François Loos^*, Nathaniel J. Bloomfield, Peter M.W. Gill

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The form of the wave function at three-electron coalescence points is examined for several spin states using an alternative method to the usual Fock expansion. We find that, in two- and three-dimensional systems, the non-analytical nature of the wave function is characterized by the appearance of logarithmic terms, reminiscent of those that appear as both electrons approach the nucleus of the helium atom. The explicit form of these singularities is given in terms of the interelectronic distances for a doublet and two quartet states of three electrons in a harmonic well.

Original language	English
Article number	181101
Journal	Journal of Chemical Physics
Volume	143
Issue number	18
DOIs	https://doi.org/10.1063/1.4935374
Publication status	Published - 14 Nov 2015

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abstract = "The form of the wave function at three-electron coalescence points is examined for several spin states using an alternative method to the usual Fock expansion. We find that, in two- and three-dimensional systems, the non-analytical nature of the wave function is characterized by the appearance of logarithmic terms, reminiscent of those that appear as both electrons approach the nucleus of the helium atom. The explicit form of these singularities is given in terms of the interelectronic distances for a doublet and two quartet states of three electrons in a harmonic well.",

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AB - The form of the wave function at three-electron coalescence points is examined for several spin states using an alternative method to the usual Fock expansion. We find that, in two- and three-dimensional systems, the non-analytical nature of the wave function is characterized by the appearance of logarithmic terms, reminiscent of those that appear as both electrons approach the nucleus of the helium atom. The explicit form of these singularities is given in terms of the interelectronic distances for a doublet and two quartet states of three electrons in a harmonic well.

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Communication: Three-electron coalescence points in two and three dimensions

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